============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 1 1.000 -118.408 56.555 36.734 -99.200 -91.000 TYR 12 0.840 -112.029 50.654 46.422 -99.200 -91.000 HIS 29 0.900 -116.058 54.755 40.118 -99.200 -91.000 PHE 33 1.000 -108.874 50.240 25.158 -99.200 -91.000 TYR 39 0.840 -104.915 61.759 23.817 -99.200 -91.000 TYR 42 0.840 -98.295 62.699 22.708 -99.200 -91.000 TRP 46 1.040 -95.504 58.335 30.728 -99.200 -91.000 TRP6 46 1.020 -94.109 59.858 31.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hjyB1 PHE 3 HA -0.26 -0.15 0.25 -0.75 4.62 3.71 3hjyB1 PHE 3 HB2 -0.26 0.03 0.10 -0.04 3.15 2.97 3hjyB1 PHE 3 HB3 -1.33 -0.06 -0.01 -0.04 3.06 1.63 3hjyB1 PHE 3 HD2 -0.21 0.01 0.05 -0.04 7.28 7.08 3hjyB1 PHE 3 HE2 -0.05 0.01 0.01 -0.04 7.38 7.31 3hjyB1 PHE 3 HZ -0.03 -0.00 0.01 -0.04 7.32 7.25 3hjyB1 ARG 4 H 0.17 -0.04 0.15 -0.55 8.46 8.19 3hjyB1 ARG 4 HA 0.09 0.24 0.70 -0.75 4.34 4.62 3hjyB1 ARG 4 HB2 0.09 -0.07 0.08 -0.04 1.90 1.96 3hjyB1 ARG 4 HB3 0.06 0.02 0.07 -0.04 1.80 1.92 3hjyB1 ARG 4 HG2 0.03 0.08 -0.11 -0.04 1.67 1.64 3hjyB1 ARG 4 HG3 0.07 -0.03 -0.02 -0.04 1.67 1.64 3hjyB1 ARG 4 HD2 0.03 0.00 0.00 -0.04 3.22 3.22 3hjyB1 ARG 4 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 3hjyB1 ILE 5 H 0.30 -0.08 0.11 -0.55 8.25 8.03 3hjyB1 ILE 5 HA 0.14 -0.01 0.27 -0.75 4.18 3.83 3hjyB1 ILE 5 HB 0.15 -0.05 0.06 -0.04 1.89 2.01 3hjyB1 ILE 5 HG12 0.06 0.03 0.03 -0.04 1.49 1.57 3hjyB1 ILE 5 HG13 0.17 -0.10 0.13 -0.04 1.21 1.38 3hjyB1 ILE 5 HG23 0.15 0.02 -0.09 -0.04 0.93 0.96 3hjyB1 ILE 5 HD13 0.14 0.01 0.02 -0.04 0.88 1.02 3hjyB1 ARG 6 H 0.11 0.32 0.36 -0.55 8.46 8.69 3hjyB1 ARG 6 HA 0.07 -0.06 0.98 -0.75 4.34 4.57 3hjyB1 ARG 6 HB2 0.02 -0.01 -0.06 -0.04 1.90 1.81 3hjyB1 ARG 6 HB3 0.03 0.08 -0.10 -0.04 1.80 1.76 3hjyB1 ARG 6 HG2 0.08 -0.11 -0.01 -0.04 1.67 1.60 3hjyB1 ARG 6 HG3 0.05 0.08 -0.13 -0.04 1.67 1.62 3hjyB1 ARG 6 HD2 0.10 -0.03 -0.25 -0.04 3.22 3.00 3hjyB1 ARG 6 HD3 0.06 -0.00 -0.05 -0.04 3.22 3.19 3hjyB1 LYS 7 H -0.06 0.74 0.22 -0.55 8.42 8.77 3hjyB1 LYS 7 HA -0.31 0.24 0.96 -0.75 4.32 4.45 3hjyB1 LYS 7 HB2 -0.17 0.08 -0.02 -0.04 1.87 1.71 3hjyB1 LYS 7 HB3 -0.27 -0.13 -0.00 -0.04 1.79 1.35 3hjyB1 LYS 7 HG2 -1.40 -0.02 -0.14 -0.04 1.46 -0.15 3hjyB1 LYS 7 HG3 -0.43 -0.05 -0.23 -0.04 1.46 0.72 3hjyB1 LYS 7 HD2 -0.18 0.05 -0.05 -0.04 1.69 1.47 3hjyB1 LYS 7 HD3 -0.20 0.02 -0.05 -0.04 1.68 1.41 3hjyB1 LYS 7 HE2 -0.39 -0.08 -0.12 -0.04 2.99 2.36 3hjyB1 LYS 7 HE3 -0.43 -0.01 -0.10 -0.04 2.99 2.41 3hjyB1 CYS 8 H -0.16 0.17 -0.00 -0.55 8.50 7.95 3hjyB1 CYS 8 HA -0.06 0.21 0.39 -0.75 4.58 4.36 3hjyB1 CYS 8 HB2 -0.03 -0.02 -0.02 -0.04 2.97 2.85 3hjyB1 CYS 8 HB3 -0.04 0.14 -0.15 -0.04 2.97 2.88 3hjyB1 PRO 9 HA -0.11 0.01 0.04 -0.51 4.44 3.88 3hjyB1 PRO 9 HB2 -0.05 0.09 -0.05 -0.04 2.28 2.24 3hjyB1 PRO 9 HB3 -0.08 0.06 0.05 -0.04 2.02 2.01 3hjyB1 PRO 9 HG2 -0.03 0.03 0.03 -0.04 2.03 2.01 3hjyB1 PRO 9 HG3 -0.04 0.10 0.01 -0.04 2.03 2.06 3hjyB1 PRO 9 HD2 -0.05 0.19 -0.00 -0.04 3.68 3.78 3hjyB1 PRO 9 HD3 -0.08 0.16 -0.11 -0.04 3.65 3.58 3hjyB1 LYS 10 H -0.04 0.10 -0.23 -0.55 8.42 7.70 3hjyB1 LYS 10 HA -0.02 0.07 0.35 -0.75 4.32 3.96 3hjyB1 LYS 10 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.84 3hjyB1 LYS 10 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.78 3hjyB1 LYS 10 HG2 -0.01 0.03 0.04 -0.04 1.46 1.47 3hjyB1 LYS 10 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 3hjyB1 LYS 10 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3hjyB1 LYS 10 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 3hjyB1 LYS 10 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 3hjyB1 LYS 10 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 3hjyB1 CYS 11 H -0.03 0.23 -0.02 -0.55 8.50 8.13 3hjyB1 CYS 11 HA -0.02 0.19 0.78 -0.75 4.58 4.78 3hjyB1 CYS 11 HB2 -0.01 -0.00 0.04 -0.04 2.97 2.95 3hjyB1 CYS 11 HB3 -0.01 0.01 -0.01 -0.04 2.97 2.92 3hjyB1 GLY 12 H -0.05 0.10 -0.56 -0.55 8.43 7.37 3hjyB1 GLY 12 HA2 -0.10 -0.10 0.12 -0.51 4.01 3.42 3hjyB1 GLY 12 HA3 -0.04 0.06 0.13 -0.51 4.01 3.66 3hjyB1 ARG 13 H -0.11 0.05 -0.07 -0.55 8.46 7.77 3hjyB1 ARG 13 HA 0.03 0.14 0.79 -0.75 4.34 4.55 3hjyB1 ARG 13 HB2 -0.02 -0.09 -0.07 -0.04 1.90 1.68 3hjyB1 ARG 13 HB3 0.02 0.04 -0.00 -0.04 1.80 1.81 3hjyB1 ARG 13 HG2 0.01 0.10 -0.15 -0.04 1.67 1.59 3hjyB1 ARG 13 HG3 -0.02 0.08 -0.86 -0.04 1.67 0.84 3hjyB1 ARG 13 HD2 -0.00 0.08 -0.13 -0.04 3.22 3.12 3hjyB1 ARG 13 HD3 -0.01 -0.12 -0.17 -0.04 3.22 2.88 3hjyB1 TYR 14 H 0.25 0.12 0.13 -0.55 8.29 8.23 3hjyB1 TYR 14 HA -0.01 0.41 0.93 -0.75 4.56 5.13 3hjyB1 TYR 14 HB2 -0.02 -0.04 0.08 -0.04 3.06 3.05 3hjyB1 TYR 14 HB3 -0.02 -0.05 0.08 -0.04 2.98 2.95 3hjyB1 TYR 14 HD2 -0.04 -0.01 -0.07 -0.04 7.15 6.98 3hjyB1 TYR 14 HE2 -0.08 0.02 -0.11 -0.04 6.85 6.64 3hjyB1 THR 15 H 0.13 0.41 0.34 -0.55 8.28 8.60 3hjyB1 THR 15 HA 0.06 0.04 0.59 -0.75 4.39 4.33 3hjyB1 THR 15 HB 0.03 0.11 -0.09 -0.04 4.32 4.33 3hjyB1 THR 15 HG23 0.01 0.03 -0.50 -0.04 1.22 0.73 3hjyB1 LEU 16 H 0.04 0.00 0.14 -0.55 8.37 8.01 3hjyB1 LEU 16 HA 0.06 0.30 0.85 -0.75 4.35 4.81 3hjyB1 LEU 16 HB2 0.04 -0.00 0.03 -0.04 1.64 1.66 3hjyB1 LEU 16 HB3 0.05 0.07 0.08 -0.04 1.64 1.80 3hjyB1 LEU 16 HG 0.06 -0.07 -0.11 -0.04 1.64 1.48 3hjyB1 LEU 16 HD13 0.03 0.02 0.08 -0.04 0.93 1.02 3hjyB1 LEU 16 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 3hjyB1 LYS 17 H 0.03 -0.05 -0.25 -0.55 8.42 7.59 3hjyB1 LYS 17 HA 0.02 0.15 0.42 -0.75 4.32 4.15 3hjyB1 LYS 17 HB2 0.01 0.13 0.05 -0.04 1.87 2.02 3hjyB1 LYS 17 HB3 0.01 -0.12 0.19 -0.04 1.79 1.83 3hjyB1 LYS 17 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 3hjyB1 LYS 17 HG3 0.02 -0.14 0.00 -0.04 1.46 1.31 3hjyB1 LYS 17 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 3hjyB1 LYS 17 HD3 0.01 0.07 0.05 -0.04 1.68 1.78 3hjyB1 LYS 17 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 3hjyB1 LYS 17 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3hjyB1 GLU 18 H 0.01 0.06 0.17 -0.55 8.60 8.29 3hjyB1 GLU 18 HA 0.01 0.29 0.74 -0.75 4.29 4.58 3hjyB1 GLU 18 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 3hjyB1 GLU 18 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 3hjyB1 GLU 18 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.21 3hjyB1 GLU 18 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 3hjyB1 VAL 19 H 0.00 0.08 0.05 -0.55 8.24 7.83 3hjyB1 VAL 19 HA -0.00 0.25 0.79 -0.75 4.13 4.42 3hjyB1 VAL 19 HB -0.00 -0.03 -0.22 -0.04 2.12 1.83 3hjyB1 VAL 19 HG13 -0.00 0.03 -0.23 -0.04 0.97 0.73 3hjyB1 VAL 19 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.81 3hjyB1 CYS 20 H -0.01 0.49 0.11 -0.55 8.50 8.55 3hjyB1 CYS 20 HA -0.00 0.21 0.82 -0.75 4.58 4.85 3hjyB1 CYS 20 HB2 -0.01 -0.07 0.13 -0.04 2.97 2.98 3hjyB1 CYS 20 HB3 -0.01 0.01 -0.04 -0.04 2.97 2.89 3hjyB1 PRO 21 HA -0.00 0.07 0.06 -0.51 4.44 4.06 3hjyB1 PRO 21 HB2 0.00 0.07 0.00 -0.04 2.28 2.31 3hjyB1 PRO 21 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 3hjyB1 PRO 21 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 3hjyB1 PRO 21 HG3 0.00 0.06 -0.00 -0.04 2.03 2.05 3hjyB1 PRO 21 HD2 0.00 0.04 0.14 -0.04 3.68 3.82 3hjyB1 PRO 21 HD3 0.00 0.28 0.24 -0.04 3.65 4.13 3hjyB1 VAL 22 H 0.00 0.14 -0.05 -0.55 8.24 7.78 3hjyB1 VAL 22 HA 0.00 0.05 0.40 -0.75 4.13 3.83 3hjyB1 VAL 22 HB -0.00 0.08 -0.15 -0.04 2.12 2.01 3hjyB1 VAL 22 HG13 0.00 0.01 0.04 -0.04 0.97 0.97 3hjyB1 VAL 22 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.70 3hjyB1 CYS 23 H -0.00 0.04 -0.54 -0.55 8.50 7.45 3hjyB1 CYS 23 HA -0.00 0.13 0.62 -0.75 4.58 4.58 3hjyB1 CYS 23 HB2 -0.01 0.00 0.07 -0.04 2.97 2.99 3hjyB1 CYS 23 HB3 -0.01 0.06 -0.32 -0.04 2.97 2.66 3hjyB1 GLY 24 H -0.00 0.07 0.15 -0.55 8.43 8.09 3hjyB1 GLY 24 HA2 -0.00 -0.08 0.24 -0.51 4.01 3.65 3hjyB1 GLY 24 HA3 -0.00 0.04 0.28 -0.51 4.01 3.81 3hjyB1 GLU 25 H -0.01 0.16 0.05 -0.55 8.60 8.25 3hjyB1 GLU 25 HA -0.01 0.16 0.79 -0.75 4.29 4.48 3hjyB1 GLU 25 HB2 -0.01 0.09 -0.13 -0.04 2.09 1.99 3hjyB1 GLU 25 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.89 3hjyB1 GLU 25 HG2 -0.01 0.05 0.08 -0.04 2.34 2.42 3hjyB1 GLU 25 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 3hjyB1 LYS 26 H -0.01 0.12 0.12 -0.55 8.42 8.10 3hjyB1 LYS 26 HA -0.01 0.07 0.68 -0.75 4.32 4.31 3hjyB1 LYS 26 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 3hjyB1 LYS 26 HB3 -0.00 0.14 0.11 -0.04 1.79 1.99 3hjyB1 LYS 26 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 3hjyB1 LYS 26 HG3 -0.00 -0.06 0.05 -0.04 1.46 1.41 3hjyB1 LYS 26 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 3hjyB1 LYS 26 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 3hjyB1 LYS 26 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 3hjyB1 LYS 26 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3hjyB1 THR 27 H -0.00 0.78 0.28 -0.55 8.28 8.78 3hjyB1 THR 27 HA -0.02 0.13 0.84 -0.75 4.39 4.58 3hjyB1 THR 27 HB -0.01 0.11 -0.13 -0.04 4.32 4.25 3hjyB1 THR 27 HG23 -0.01 -0.06 -0.52 -0.04 1.22 0.59 3hjyB1 LYS 28 H -0.03 0.31 0.28 -0.55 8.42 8.44 3hjyB1 LYS 28 HA 0.00 0.12 0.80 -0.75 4.32 4.49 3hjyB1 LYS 28 HB2 -0.02 0.00 0.01 -0.04 1.87 1.82 3hjyB1 LYS 28 HB3 -0.00 -0.01 0.11 -0.04 1.79 1.84 3hjyB1 LYS 28 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.34 3hjyB1 LYS 28 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 3hjyB1 LYS 28 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 3hjyB1 LYS 28 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.63 3hjyB1 LYS 28 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3hjyB1 LYS 28 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3hjyB1 VAL 29 H 0.03 0.08 0.13 -0.55 8.24 7.93 3hjyB1 VAL 29 HA 0.09 0.16 0.45 -0.75 4.13 4.07 3hjyB1 VAL 29 HB 0.07 -0.00 0.10 -0.04 2.12 2.25 3hjyB1 VAL 29 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.85 3hjyB1 VAL 29 HG23 0.20 -0.00 -0.02 -0.04 0.95 1.09 3hjyB1 ALA 30 H 0.17 0.56 0.25 -0.55 8.40 8.83 3hjyB1 ALA 30 HA -0.03 0.03 0.20 -0.75 4.34 3.80 3hjyB1 ALA 30 HB3 -0.06 -0.03 -0.17 -0.04 1.41 1.10 3hjyB1 HIS 31 H 0.33 0.09 -0.14 -0.55 8.41 8.14 3hjyB1 HIS 31 HA -0.07 0.09 0.28 -0.75 4.63 4.19 3hjyB1 HIS 31 HB2 -0.16 0.02 0.15 -0.04 3.26 3.23 3hjyB1 HIS 31 HB3 -0.40 0.02 0.01 -0.04 3.20 2.79 3hjyB1 HIS 31 HD2 -0.56 0.03 -0.01 -0.04 6.97 6.38 3hjyB1 HIS 31 HE1 0.07 -0.21 0.02 -0.04 7.75 7.58 3hjyB1 PRO 32 HA 0.04 0.04 0.19 -0.51 4.44 4.20 3hjyB1 PRO 32 HB2 0.02 -0.02 -0.06 -0.04 2.28 2.18 3hjyB1 PRO 32 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 3hjyB1 PRO 32 HG2 -0.00 -0.05 0.07 -0.04 2.03 2.00 3hjyB1 PRO 32 HG3 0.00 0.09 0.14 -0.04 2.03 2.22 3hjyB1 PRO 32 HD2 -0.00 0.00 0.10 -0.04 3.68 3.74 3hjyB1 PRO 32 HD3 -0.02 0.57 0.68 -0.04 3.65 4.85 3hjyB1 PRO 33 HA 0.07 -0.04 0.19 -0.51 4.44 4.15 3hjyB1 PRO 33 HB2 0.06 0.11 0.00 -0.04 2.28 2.41 3hjyB1 PRO 33 HB3 0.03 -0.02 0.11 -0.04 2.02 2.09 3hjyB1 PRO 33 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 3hjyB1 PRO 33 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 3hjyB1 PRO 33 HD2 0.02 0.09 0.08 -0.04 3.68 3.82 3hjyB1 PRO 33 HD3 0.03 0.11 0.15 -0.04 3.65 3.90 3hjyB1 ARG 34 H 0.09 0.01 0.11 -0.55 8.46 8.12 3hjyB1 ARG 34 HA 0.12 0.13 0.43 -0.75 4.34 4.27 3hjyB1 ARG 34 HB2 0.09 -0.06 0.09 -0.04 1.90 1.98 3hjyB1 ARG 34 HB3 0.10 -0.02 0.05 -0.04 1.80 1.88 3hjyB1 ARG 34 HG2 0.12 0.01 0.06 -0.04 1.67 1.83 3hjyB1 ARG 34 HG3 0.13 0.07 0.06 -0.04 1.67 1.89 3hjyB1 ARG 34 HD2 0.08 -0.02 0.03 -0.04 3.22 3.27 3hjyB1 ARG 34 HD3 0.07 -0.04 0.01 -0.04 3.22 3.23 3hjyB1 PHE 35 H 0.18 0.21 0.20 -0.55 8.34 8.39 3hjyB1 PHE 35 HA 0.05 0.11 0.87 -0.75 4.62 4.90 3hjyB1 PHE 35 HB2 0.04 0.16 -0.18 -0.04 3.15 3.12 3hjyB1 PHE 35 HB3 0.03 -0.03 0.04 -0.04 3.06 3.06 3hjyB1 PHE 35 HD2 0.04 0.01 -0.04 -0.04 7.28 7.25 3hjyB1 PHE 35 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.30 3hjyB1 PHE 35 HZ 0.03 0.01 -0.07 -0.04 7.32 7.24 3hjyB1 SER 36 H -0.35 0.26 0.18 -0.55 8.46 8.00 3hjyB1 SER 36 HA -0.26 0.24 0.73 -0.75 4.49 4.45 3hjyB1 SER 36 HB2 -0.08 0.10 0.04 -0.04 3.95 3.97 3hjyB1 SER 36 HB3 -0.12 -0.05 0.13 -0.04 3.93 3.86 3hjyB1 PRO 37 HA -0.37 0.10 0.26 -0.51 4.44 3.92 3hjyB1 PRO 37 HB2 -0.09 0.01 -0.04 -0.04 2.28 2.13 3hjyB1 PRO 37 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 3hjyB1 PRO 37 HG2 -0.07 0.05 0.07 -0.04 2.03 2.04 3hjyB1 PRO 37 HG3 -0.09 0.07 0.06 -0.04 2.03 2.03 3hjyB1 PRO 37 HD2 -0.14 0.07 0.19 -0.04 3.68 3.76 3hjyB1 PRO 37 HD3 -0.20 0.20 0.18 -0.04 3.65 3.79 3hjyB1 GLU 38 H -0.15 0.01 -0.41 -0.55 8.60 7.50 3hjyB1 GLU 38 HA -0.05 0.04 0.42 -0.75 4.29 3.94 3hjyB1 GLU 38 HB2 -0.07 -0.08 0.06 -0.04 2.09 1.96 3hjyB1 GLU 38 HB3 -0.05 0.00 -0.01 -0.04 1.99 1.89 3hjyB1 GLU 38 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.21 3hjyB1 GLU 38 HG3 -0.05 0.01 0.02 -0.04 2.34 2.28 3hjyB1 ASP 39 H -0.13 0.11 -0.07 -0.55 8.40 7.76 3hjyB1 ASP 39 HA 0.05 0.01 0.40 -0.75 4.63 4.33 3hjyB1 ASP 39 HB2 0.07 0.04 0.01 -0.04 2.71 2.80 3hjyB1 ASP 39 HB3 0.08 0.16 0.15 -0.04 2.70 3.05 3hjyB1 PRO 40 HA -0.04 0.11 0.67 -0.51 4.44 4.67 3hjyB1 PRO 40 HB2 -0.31 0.04 -0.02 -0.04 2.28 1.95 3hjyB1 PRO 40 HB3 -0.17 0.04 0.12 -0.04 2.02 1.97 3hjyB1 PRO 40 HG2 -0.03 0.06 0.02 -0.04 2.03 2.04 3hjyB1 PRO 40 HG3 -0.05 0.06 -0.02 -0.04 2.03 1.98 3hjyB1 PRO 40 HD2 0.09 0.13 0.12 -0.04 3.68 3.99 3hjyB1 PRO 40 HD3 -0.01 -0.02 0.08 -0.04 3.65 3.66 3hjyB1 TYR 41 H -0.22 0.16 0.12 -0.55 8.29 7.80 3hjyB1 TYR 41 HA 0.19 -0.02 0.34 -0.75 4.56 4.32 3hjyB1 TYR 41 HB2 0.10 0.29 0.12 -0.04 3.06 3.52 3hjyB1 TYR 41 HB3 0.14 -0.03 0.15 -0.04 2.98 3.19 3hjyB1 TYR 41 HD2 0.19 0.04 -0.11 -0.04 7.15 7.22 3hjyB1 TYR 41 HE2 0.06 0.02 -0.03 -0.04 6.85 6.86 3hjyB1 GLY 42 H 0.12 0.13 -0.94 -0.55 8.43 7.18 3hjyB1 GLY 42 HA2 0.16 0.11 0.27 -0.51 4.01 4.04 3hjyB1 GLY 42 HA3 0.11 0.24 0.31 -0.51 4.01 4.17 3hjyB1 GLU 43 H 0.10 0.13 -0.01 -0.55 8.60 8.28 3hjyB1 GLU 43 HA 0.10 0.15 0.50 -0.75 4.29 4.29 3hjyB1 GLU 43 HB2 0.07 0.04 0.10 -0.04 2.09 2.26 3hjyB1 GLU 43 HB3 0.09 0.01 0.00 -0.04 1.99 2.05 3hjyB1 GLU 43 HG2 0.06 0.03 0.01 -0.04 2.34 2.39 3hjyB1 GLU 43 HG3 0.08 -0.03 0.07 -0.04 2.34 2.43 3hjyB1 TYR 44 H 0.26 -0.04 -0.56 -0.55 8.29 7.40 3hjyB1 TYR 44 HA 0.09 0.09 0.28 -0.75 4.56 4.26 3hjyB1 TYR 44 HB2 0.08 -0.10 0.06 -0.04 3.06 3.05 3hjyB1 TYR 44 HB3 0.19 0.07 0.08 -0.04 2.98 3.28 3hjyB1 TYR 44 HD2 0.20 -0.01 0.02 -0.04 7.15 7.31 3hjyB1 TYR 44 HE2 0.08 0.02 0.00 -0.04 6.85 6.91 3hjyB1 ARG 45 H 0.22 0.77 -0.09 -0.55 8.46 8.81 3hjyB1 ARG 45 HA 0.10 0.05 0.60 -0.75 4.34 4.33 3hjyB1 ARG 45 HB2 0.09 -0.03 0.10 -0.04 1.90 2.02 3hjyB1 ARG 45 HB3 0.15 0.21 0.16 -0.04 1.80 2.28 3hjyB1 ARG 45 HG2 0.14 -0.01 -0.36 -0.04 1.67 1.40 3hjyB1 ARG 45 HG3 0.20 -0.05 -0.01 -0.04 1.67 1.76 3hjyB1 ARG 45 HD2 0.10 -0.01 -0.04 -0.04 3.22 3.23 3hjyB1 ARG 45 HD3 0.08 0.00 -0.01 -0.04 3.22 3.25 3hjyB1 ARG 46 H 0.13 0.48 -0.15 -0.55 8.46 8.36 3hjyB1 ARG 46 HA 0.08 -0.00 0.38 -0.75 4.34 4.04 3hjyB1 ARG 46 HB2 0.09 0.11 0.28 -0.04 1.90 2.35 3hjyB1 ARG 46 HB3 0.07 0.01 0.02 -0.04 1.80 1.85 3hjyB1 ARG 46 HG2 0.05 -0.02 0.03 -0.04 1.67 1.69 3hjyB1 ARG 46 HG3 0.05 -0.05 0.10 -0.04 1.67 1.72 3hjyB1 ARG 46 HD2 0.06 -0.03 0.02 -0.04 3.22 3.23 3hjyB1 ARG 46 HD3 0.09 0.16 0.09 -0.04 3.22 3.51 3hjyB1 ARG 47 H 0.11 0.47 -0.36 -0.55 8.46 8.13 3hjyB1 ARG 47 HA 0.04 0.03 0.40 -0.75 4.34 4.06 3hjyB1 ARG 47 HB2 0.11 0.13 0.12 -0.04 1.90 2.21 3hjyB1 ARG 47 HB3 0.08 -0.03 -0.02 -0.04 1.80 1.79 3hjyB1 ARG 47 HG2 0.06 -0.02 0.02 -0.04 1.67 1.69 3hjyB1 ARG 47 HG3 0.10 0.07 0.03 -0.04 1.67 1.82 3hjyB1 ARG 47 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 3hjyB1 ARG 47 HD3 0.09 -0.03 -0.02 -0.04 3.22 3.22 3hjyB1 TRP 48 H 0.20 0.29 -0.20 -0.55 7.97 7.72 3hjyB1 TRP 48 HA -0.05 0.02 0.44 -0.75 4.62 4.27 3hjyB1 TRP 48 HB2 -0.12 -0.04 0.14 -0.04 3.23 3.17 3hjyB1 TRP 48 HB3 -0.08 0.10 0.24 -0.04 3.23 3.45 3hjyB1 TRP 48 HD1 -0.04 0.03 -0.10 -0.04 7.22 7.07 3hjyB1 TRP 48 HE1 -0.03 -0.00 -0.04 -0.04 10.20 10.08 3hjyB1 TRP 48 HE3 -0.06 -0.00 0.06 -0.04 7.59 7.55 3hjyB1 TRP 48 HZ2 -0.03 0.01 0.00 -0.04 7.44 7.38 3hjyB1 TRP 48 HZ3 -0.03 -0.01 0.02 -0.04 7.13 7.07 3hjyB1 TRP 48 HH2 -0.02 -0.00 0.01 -0.04 7.19 7.14 3hjyB1 LYS 49 H 0.06 0.46 -0.24 -0.55 8.42 8.15 3hjyB1 LYS 49 HA -0.39 0.06 0.59 -0.75 4.32 3.82 3hjyB1 LYS 49 HB2 0.02 0.09 0.15 -0.04 1.87 2.08 3hjyB1 LYS 49 HB3 -0.05 -0.02 -0.04 -0.04 1.79 1.64 3hjyB1 LYS 49 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 3hjyB1 LYS 49 HG3 0.18 0.03 -0.05 -0.04 1.46 1.58 3hjyB1 LYS 49 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 3hjyB1 LYS 49 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3hjyB1 LYS 49 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.99 3hjyB1 LYS 49 HE3 0.12 -0.01 -0.05 -0.04 2.99 3.02 3hjyB1 ARG 50 H -0.04 0.71 0.12 -0.55 8.46 8.69 3hjyB1 ARG 50 HA -0.06 -0.05 0.41 -0.75 4.34 3.88 3hjyB1 ARG 50 HB2 -0.02 0.13 0.18 -0.04 1.90 2.15 3hjyB1 ARG 50 HB3 -0.03 0.00 0.04 -0.04 1.80 1.77 3hjyB1 ARG 50 HG2 -0.02 -0.03 0.08 -0.04 1.67 1.67 3hjyB1 ARG 50 HG3 -0.01 0.00 0.11 -0.04 1.67 1.73 3hjyB1 ARG 50 HD2 0.02 -0.03 -0.12 -0.04 3.22 3.05 3hjyB1 ARG 50 HD3 0.01 0.06 -0.00 -0.04 3.22 3.25 3hjyB1 GLU 51 H -0.19 0.26 -0.92 -0.55 8.60 7.20 3hjyB1 GLU 51 HA -0.12 -0.00 0.45 -0.75 4.29 3.86 3hjyB1 GLU 51 HB2 -0.12 0.02 0.08 -0.04 2.09 2.04 3hjyB1 GLU 51 HB3 -0.40 0.29 0.15 -0.04 1.99 1.99 3hjyB1 GLU 51 HG2 -0.18 -0.02 0.00 -0.04 2.34 2.09 3hjyB1 GLU 51 HG3 -0.24 0.00 -0.22 -0.04 2.34 1.84 3hjyB1 VAL 52 H -0.45 0.38 0.10 -0.55 8.24 7.72 3hjyB1 VAL 52 HA -0.25 0.08 0.45 -0.75 4.13 3.66 3hjyB1 VAL 52 HB -0.23 -0.03 0.19 -0.04 2.12 2.01 3hjyB1 VAL 52 HG13 -0.60 -0.00 0.06 -0.04 0.97 0.38 3hjyB1 VAL 52 HG23 -0.40 0.02 0.10 -0.04 0.95 0.63 3hjyB1 LEU 53 H -0.15 0.08 -0.73 -0.55 8.37 7.02 3hjyB1 LEU 53 HA -0.08 0.17 0.88 -0.75 4.35 4.56 3hjyB1 LEU 53 HB2 -0.07 -0.04 -0.05 -0.04 1.64 1.43 3hjyB1 LEU 53 HB3 -0.06 -0.03 -0.01 -0.04 1.64 1.50 3hjyB1 LEU 53 HG -0.12 0.05 -0.28 -0.04 1.64 1.25 3hjyB1 LEU 53 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.68 3hjyB1 LEU 53 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.73 3hjyB1 GLY 54 H -0.09 0.36 0.11 -0.55 8.43 8.26 3hjyB1 GLY 54 HA2 -0.06 0.03 0.36 -0.51 4.01 3.83 3hjyB1 GLY 54 HA3 -0.05 0.11 0.73 -0.51 4.01 4.29 3hjyB1 ILE 55 H -0.05 0.51 0.17 -0.55 8.25 8.33 3hjyB1 ILE 55 HA -0.02 0.18 0.36 -0.75 4.18 3.94 3hjyB1 ILE 55 HB -0.03 -0.05 0.14 -0.04 1.89 1.91 3hjyB1 ILE 55 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.31 3hjyB1 ILE 55 HG13 -0.03 -0.01 -0.04 -0.04 1.21 1.08 3hjyB1 ILE 55 HG23 -0.01 -0.00 0.02 -0.04 0.93 0.90 3hjyB1 ILE 55 HD13 -0.03 0.03 -0.20 -0.04 0.88 0.64